National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
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XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for H₂O (Water)

Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.

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Electron Affinities in eV

Methods with predefined basis sets

composite	G2	-2.101
	G3	-0.262
	G3B3	-0.496
	G4	-1.338
	CBS-Q	-0.326

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Electron Affinities in eV

Methods with standard basis sets

		6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF				-3.714	-3.673	-3.745		-3.447	-3.166	-4.443	-3.565	-2.976	-0.937	-0.785	-0.720	-3.565	-0.287	-0.251
density functional	BLYP				-2.754	-2.755	-2.857	-3.980	-2.355	-2.279	-3.517	-2.671		-0.562	-0.466		-2.671	-0.118	-0.103
	B1B95			-3.884	-3.023	-3.020	-3.115	-4.272	-2.717	-2.553	-3.820	-2.936	-2.407	-0.692	-0.587	-0.523	-2.936		-0.177
	B3LYP				-2.764	-2.741	-2.836	-3.967	-2.407	-2.270	-3.500	-2.656	-2.139	-0.512	-0.411	-0.366	-2.656	-0.064	-0.048
	B3LYPultrafine				-2.763	-2.741		-3.965	-2.407	-2.270	-3.500	-2.656		-0.511	-0.411			-0.064	-0.048
	B3PW91			-3.920	-2.808	-2.796	-2.891	-4.003	-2.464	-2.323	-3.550	-2.712		-0.548	-0.440		-2.712	-0.075	-0.055
	mPW1PW91			-3.965	-2.864	-2.844	-2.937	-4.056	-2.529	-2.379	-3.596	-2.764		-0.570	-0.460		-2.748	-0.082	-0.061
	M06-2X	-3.766	-4.047	-4.136	-2.891	-2.894	-2.983	-4.212	-2.639	-2.420	-3.698	-2.797		-0.748	-0.615				-0.313
	PBEPBE			-3.889	-2.715	-2.728	-2.828	-3.967	-2.336	-2.250	-3.488	-2.645	-2.125	-0.486	-0.385	-0.341	-2.645	-0.034	-0.018
	PBEPBEultrafine			-3.889	-2.715	-2.728		-3.967	-2.336	-2.250	-3.488	-2.645		-0.486	-0.385			-0.034	-0.018
	PBE1PBE				-2.885	-2.870	-2.962	-4.089	-2.550	-2.397	-3.624	-2.786		-0.565	-0.455			-0.080	-0.059
	HSEh1PBE				-2.864	-2.851	-2.944	-4.076	-2.526	-2.379	-3.612	-2.767		-0.562	-0.454			-0.078	-0.059
	TPSSh		-3.765		-2.918	-2.899	-2.996		-2.529	-2.429	-3.602	-2.826	-2.320	-0.630	-0.518	-0.470			-0.114
	wB97X-D				-3.036	-3.058	-3.147		-2.721	-2.591	-2.770	-2.967	-2.454	-0.740	-0.612	-0.568		-0.341	-0.151
	B97D3				-2.939	-2.986	-3.087		-2.561	-2.524	-3.691	-2.918	-2.438	-0.803	-0.668	-0.563		-0.150	0.242
		6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2				-3.232	-3.332	-3.351	-4.574	-2.792	-2.718	-4.093	-3.040	-2.442	-0.731	-0.611	-0.560	-3.040	-0.229	-0.200
	MP2=FULL				-3.235	-3.334	-3.355	-4.582	-2.799	-2.720	-4.097	-3.051	-2.450	-0.732	-0.613	-0.562	-3.051	-0.230	-0.201
	ROMP2																	-0.230	-0.422
	MP3				-3.329				-2.915	-2.798	-4.143	-3.112						-0.233	-0.203
	MP3=FULL			-4.603	-3.332	-3.395	-3.414	-4.634	-2.922	-2.800	-4.147	-3.123		-0.753	-0.630			-0.233	-0.204
	MP4						-3.356		-2.766	-2.723	-4.097	-3.039		-0.710	-0.588			-0.219	-0.190
	MP4=FULL						-3.360		-2.774		-4.101	-3.050		-0.710	-0.591			-0.219	-0.191
	B2PLYP				-3.007	-3.023	-3.092		-2.613	-2.506	-3.775	-2.868		-0.658	-0.549			-0.186	-0.164
	B2PLYP=FULL				-3.008	-3.024	-3.093		-2.615	-2.507	-3.776	-2.871		-0.658	-0.550			-0.186	-0.164
	B2PLYP=FULLultrafine		-4.031		-3.007	-3.024	-3.093		-2.615	-2.507	-3.776	-2.871		-0.658	-0.550			-0.186	-0.164
Configuration interaction	CID					-3.424			-2.992		-4.179	-3.181						-0.243	-0.213
	CISD					-3.413			-2.969		-4.161	-3.169						-0.240	-0.210
		6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD				-3.286	-3.360	-3.380		-2.829	-2.763	-4.006	-3.085		-0.185	-0.605		-3.084	-0.219	-0.191
	QCISD(T)					-3.334			-2.756	-2.724	-4.064	-3.037		-0.700	-0.577		-3.037	-0.209	-0.180
	QCISD(T)=FULL				-3.250				-2.764		-4.068	-3.047	-2.444	-0.701	-0.581	-0.530		-0.209	-0.182
	QCISD(TQ)				-3.252				-2.766		-4.060	-3.037	-2.439	-0.705	-0.581	-0.531		-0.211	-0.182
	QCISD(TQ)=FULL				-3.254				-2.774		-4.064	-3.049	-2.448	-0.706	-0.584	-0.532		-0.211	-0.183
Coupled Cluster	CCD			-4.498	-3.239	-3.288	-2.749	-3.970	-2.904	-2.698	-4.057	-3.012		-0.746	-0.011		-3.115	-0.234	-0.204
	CCSD				-3.294	-3.363	-3.383		-2.843	-2.767	-4.090	-3.088	-1.852	-0.731	-0.608	-0.557		-0.221	-0.192
	CCSD=FULL								-2.211	-2.769	-4.094	-3.099	-2.021	-0.180	-0.611	-0.559		-0.221	-0.193
	CCSD(T)				-3.250	-3.335	-3.351		-2.761	-2.725	-4.065	-3.038	-2.437	-0.703	-0.579	-0.529	-3.038	-0.210	-0.181
	CCSD(T)=FULL								-2.770	-2.726	-4.069	-3.048	-2.445	-0.704	-0.582	-0.531		-0.210	-0.182
		6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVDZ	daug-cc-pVTZ

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Electron Affinities in eV

Methods with effective core potentials (select basis sets)

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF			-3.109	-3.239					-3.157
density functional	BLYP									-2.295
	B1B95									-2.559
	B3LYP			-2.207	-2.371					-2.282
	B3LYPultrafine									-2.282
	B3PW91									-2.332
	mPW1PW91									-2.386
	M06-2X									-2.440
	PBEPBE									-2.262
	PBEPBEultrafine									-2.261
	PBE1PBE									-2.404
	HSEh1PBE									-2.386
	TPSSh									-2.442
	wB97X-D			-2.524	-2.681					-2.601
	B97D3									-2.545
Moller Plesset perturbation	MP2			-2.765	-2.820					-2.642
	MP2=FULL									-2.645
	MP3									-2.718
	MP3=FULL									-2.722
	MP4=FULL									-2.641
	B2PLYP									-2.487
	B2PLYP=FULL									-2.489
	B2PLYP=FULLultrafine									-2.489
Configuration interaction	CID									-2.786
	CISD									-2.774
Quadratic configuration interaction	QCISD									-2.693
	QCISD(T)									-2.641
	QCISD(T)=FULL									-2.645
	QCISD(TQ)									-2.644
	QCISD(TQ)=FULL									-2.648
Coupled Cluster	CCD									-2.720
	CCSD									-2.696
	CCSD=FULL									-2.700
	CCSD(T)									-2.642
	CCSD(T)=FULL									-2.646

For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.